methyl (1S,5S,7aR)-1-[[2-(diaminomethylideneamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate

C26H32FN7O4 — CID 143347012

IUPACmethyl (1S,5S,7aR)-1-[[2-(diaminomethylideneamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H]2C(CC[C@@H]2NC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc(N=C(N)N)n2)C1
InChIInChI=1S/C26H32FN7O4/c1-13-9-14(3-7-18(13)27)12-30-22(35)20-11-21(33-26(32-20)34-25(28)29)23(36)31-19-8-5-15-10-16(24(37)38-2)4-6-17(15)19/h3,7,9,11,15-17,19H,4-6,8,10,12H2,1-2H3,(H,30,35)(H,31,36)(H4,28,29,32,33,34)/t15?,16-,17+,19-/m0/s1
InChIKeyXCOCHRXDFZSTCJ-PHSGOXPASA-N
MW525.59 g/mol
LogP1.86
Rot. Bonds7

About methyl (1S,5S,7aR)-1-[[2-(diaminomethylideneamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate

methyl (1S,5S,7aR)-1-[[2-(diaminomethylideneamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate (PubChem CID 143347012) has the molecular formula C26H32FN7O4 and a molecular weight of 525.59 g/mol. Its IUPAC name is methyl (1S,5S,7aR)-1-[[2-(diaminomethylideneamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,7aR)-1-[[2-(diaminomethylideneamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
PubChem CID143347012
Molecular FormulaC26H32FN7O4
Molecular Weight525.59 g/mol
Exact Mass525.25
IUPAC Namemethyl (1S,5S,7aR)-1-[[2-(diaminomethylideneamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H]2C(CC[C@@H]2NC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc(N=C(N)N)n2)C1
InChIInChI=1S/C26H32FN7O4/c1-13-9-14(3-7-18(13)27)12-30-22(35)20-11-21(33-26(32-20)34-25(28)29)23(36)31-19-8-5-15-10-16(24(37)38-2)4-6-17(15)19/h3,7,9,11,15-17,19H,4-6,8,10,12H2,1-2H3,(H,30,35)(H,31,36)(H4,28,29,32,33,34)/t15?,16-,17+,19-/m0/s1
InChIKeyXCOCHRXDFZSTCJ-PHSGOXPASA-N
XLogP1.86
TPSA174.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (1S,5S,7aR)-1-[[2-(diaminomethylideneamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,7aR)-1-[[2-(diaminomethylideneamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate?
The IUPAC name of methyl (1S,5S,7aR)-1-[[2-(diaminomethylideneamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate (CID 143347012) is methyl (1S,5S,7aR)-1-[[2-(diaminomethylideneamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate.
What is the SMILES notation for methyl (1S,5S,7aR)-1-[[2-(diaminomethylideneamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate?
The canonical SMILES for methyl (1S,5S,7aR)-1-[[2-(diaminomethylideneamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate is COC(=O)[C@H]1CC[C@@H]2C(CC[C@@H]2NC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc(N=C(N)N)n2)C1.
What is the InChIKey of methyl (1S,5S,7aR)-1-[[2-(diaminomethylideneamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate?
The InChIKey is XCOCHRXDFZSTCJ-PHSGOXPASA-N. The full InChI is InChI=1S/C26H32FN7O4/c1-13-9-14(3-7-18(13)27)12-30-22(35)20-11-21(33-26(32-20)34-25(28)29)23(36)31-19-8-5-15-10-16(24(37)38-2)4-6-17(15)19/h3,7,9,11,15-17,19H,4-6,8,10,12H2,1-2H3,(H,30,35)(H,31,36)(H4,28,29,32,33,34)/t15?,16-,17+,19-/m0/s1.
What are the key properties of methyl (1S,5S,7aR)-1-[[2-(diaminomethylideneamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate?
methyl (1S,5S,7aR)-1-[[2-(diaminomethylideneamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate has a molecular weight of 525.59 g/mol, XLogP of 1.86, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,7aR)-1-[[2-(diaminomethylideneamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate is sourced from PubChem (CID 143347012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).